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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:38 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031047

Secondary Accession Numbers

HMDB31047

Metabolite Identification

Common Name

Avocadyne 2-acetate

Description

Avocadyne 2-acetate belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a significant number of articles have been published on Avocadyne 2-acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031047
     RDKit          3D
Avocadyne 2-acetate
 57 56  0  0  0  0  0  0  0  0999 V2000
    8.0702    1.0967    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    1.3318    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    1.6104   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675    0.8258    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651   -0.5935    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -1.6380    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -1.8500   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -0.6948   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.3158    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    0.8622    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.9966    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.1000   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    1.3035   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.2937   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361   -0.9455   -1.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    0.5156    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342   -0.4609    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314   -1.8668    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780   -2.6472   -0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8575   -0.2508   -0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0147    0.2303    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2783    0.4294   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594    0.5152    1.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8080    0.8899    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    1.2225   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    2.6741   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.2687    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    1.0686   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011   -0.6995    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -0.8356   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -1.5467    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767   -2.6619    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -2.7405    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -2.0816   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -1.2282   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.1054   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.2280    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.1477    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    1.0995    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    1.8155    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    0.0321    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    1.8419    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    0.3641   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    2.0757   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    2.3418   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    1.4621   -2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    0.5391   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -1.2241   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    0.7682    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    1.4951   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720   -0.1257    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9922   -2.3620    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929   -1.8702    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   -3.5459   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1070    0.4876   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9162   -0.4708   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7851    1.3685   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
M  END


  Mrv0541 05061305412D          

 23 22  0  0  0  0            999 V2000
    8.7730   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  3  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 17  2  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031047

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(CO)CC(O)CCCCCCCCCCCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)15-19(16-20)23-17(2)21/h1,18-20,22H,4-16H2,2H3

> <INCHI_KEY>
LQFANUWEWSJRJG-UHFFFAOYSA-N

> <FORMULA>
C19H34O4

> <MOLECULAR_WEIGHT>
326.4709

> <EXACT_MASS>
326.245709576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.1955731920081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dihydroxyheptadec-16-yn-2-yl acetate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.6842690976666654

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.29251366077687

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.53498090080879

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7234304138092282

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
92.54839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dihydroxyheptadec-16-yn-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031047
     RDKit          3D
Avocadyne 2-acetate
 57 56  0  0  0  0  0  0  0  0999 V2000
    8.0702    1.0967    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    1.3318    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    1.6104   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675    0.8258    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651   -0.5935    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -1.6380    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -1.8500   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -0.6948   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.3158    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    0.8622    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.9966    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.1000   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    1.3035   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.2937   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361   -0.9455   -1.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    0.5156    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342   -0.4609    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314   -1.8668    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780   -2.6472   -0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8575   -0.2508   -0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0147    0.2303    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2783    0.4294   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594    0.5152    1.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8080    0.8899    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    1.2225   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    2.6741   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.2687    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    1.0686   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011   -0.6995    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -0.8356   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -1.5467    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767   -2.6619    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -2.7405    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -2.0816   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -1.2282   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.1054   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.2280    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.1477    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    1.0995    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    1.8155    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    0.0321    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    1.8419    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    0.3641   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    2.0757   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    2.3418   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    1.4621   -2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    0.5391   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -1.2241   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    0.7682    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    1.4951   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720   -0.1257    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9922   -2.3620    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929   -1.8702    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   -3.5459   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1070    0.4876   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9162   -0.4708   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7851    1.3685   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      16.376 -10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.383  -8.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.710  -9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.044  -8.566   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.377  -9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.711  -8.566   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.045  -9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.378  -8.566   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.712  -9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.046  -8.566   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.379  -9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.713  -8.566   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.047  -9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.381  -8.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.048  -8.566   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.382 -10.876   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.049  -9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.714  -9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.382  -9.336   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      37.715 -11.646   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      39.049 -10.876   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      33.714 -10.876   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      37.715  -8.566   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   17                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   18                                                       
CONECT   15   18   19                                                       
CONECT   16   19   20                                                       
CONECT   17    2   21   23                                                  
CONECT   18   14   15   22                                                  
CONECT   19   15   16   23                                                  
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

COMPND    HMDB0031047
HETATM    1  C1  UNL     1       8.070   1.097   1.443  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.247   1.332   0.592  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.258   1.610  -0.422  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.967   0.826   0.004  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.365  -0.593   0.044  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.439  -1.638   0.487  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.202  -1.850  -0.269  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.246  -0.695  -0.289  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.867  -0.316   1.101  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.015   0.862   1.249  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.316   0.997   0.635  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.438   1.100  -0.839  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.806   1.303  -1.410  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.857   0.294  -1.118  1.00  0.00           C  
HETATM   15  O1  UNL     1      -2.436  -0.945  -1.504  1.00  0.00           O  
HETATM   16  C15 UNL     1      -3.559   0.516   0.127  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.634  -0.461   0.518  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.231  -1.867   0.693  1.00  0.00           C  
HETATM   19  O2  UNL     1      -4.078  -2.647  -0.397  1.00  0.00           O  
HETATM   20  O3  UNL     1      -5.858  -0.251  -0.126  1.00  0.00           O  
HETATM   21  C18 UNL     1      -7.015   0.230   0.410  1.00  0.00           C  
HETATM   22  C19 UNL     1      -8.278   0.429  -0.327  1.00  0.00           C  
HETATM   23  O4  UNL     1      -6.959   0.515   1.631  1.00  0.00           O  
HETATM   24  H1  UNL     1       8.808   0.890   2.186  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.567   1.223  -1.395  1.00  0.00           H  
HETATM   26  H3  UNL     1       6.006   2.674  -0.516  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.634   1.269   0.937  1.00  0.00           H  
HETATM   28  H5  UNL     1       4.298   1.069  -0.868  1.00  0.00           H  
HETATM   29  H6  UNL     1       6.301  -0.699   0.702  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.801  -0.836  -0.998  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.209  -1.547   1.606  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.977  -2.662   0.507  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.612  -2.740   0.128  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.397  -2.082  -1.362  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.254  -1.228  -0.706  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.429   0.105  -0.972  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.447  -1.228   1.647  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.832  -0.148   1.697  1.00  0.00           H  
HETATM   39  H16 UNL     1       0.865   1.100   2.364  1.00  0.00           H  
HETATM   40  H17 UNL     1       1.608   1.815   0.951  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.863   0.032   0.984  1.00  0.00           H  
HETATM   42  H19 UNL     1      -0.839   1.842   1.163  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.130   0.364  -1.439  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.149   2.076  -1.094  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.107   2.342  -1.071  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.661   1.462  -2.520  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.640   0.539  -1.995  1.00  0.00           H  
HETATM   48  H25 UNL     1      -1.557  -1.224  -1.199  1.00  0.00           H  
HETATM   49  H26 UNL     1      -2.920   0.768   0.970  1.00  0.00           H  
HETATM   50  H27 UNL     1      -4.158   1.495  -0.025  1.00  0.00           H  
HETATM   51  H28 UNL     1      -4.872  -0.126   1.585  1.00  0.00           H  
HETATM   52  H29 UNL     1      -4.992  -2.362   1.366  1.00  0.00           H  
HETATM   53  H30 UNL     1      -3.293  -1.870   1.321  1.00  0.00           H  
HETATM   54  H31 UNL     1      -3.826  -3.546  -0.135  1.00  0.00           H  
HETATM   55  H32 UNL     1      -8.107   0.488  -1.417  1.00  0.00           H  
HETATM   56  H33 UNL     1      -8.916  -0.471  -0.145  1.00  0.00           H  
HETATM   57  H34 UNL     1      -8.785   1.369  -0.028  1.00  0.00           H  
CONECT    1    2    2    2   24
CONECT    2    3
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   16   47
CONECT   15   48
CONECT   16   17   49   50
CONECT   17   18   20   51
CONECT   18   19   52   53
CONECT   19   54
CONECT   20   21
CONECT   21   22   23   23
CONECT   22   55   56   57
END

HMDB0031047
     RDKit          3D
Avocadyne 2-acetate
 57 56  0  0  0  0  0  0  0  0999 V2000
    8.0702    1.0967    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2469    1.3318    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    1.6104   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675    0.8258    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3651   -0.5935    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390   -1.6380    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -1.8500   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -0.6948   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.3158    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    0.8622    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.9966    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375    1.1000   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    1.3035   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.2937   -1.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361   -0.9455   -1.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    0.5156    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342   -0.4609    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2314   -1.8668    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780   -2.6472   -0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8575   -0.2508   -0.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0147    0.2303    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2783    0.4294   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594    0.5152    1.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8080    0.8899    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    1.2225   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0064    2.6741   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.2687    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    1.0686   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3011   -0.6995    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010   -0.8356   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089   -1.5467    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767   -2.6619    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   -2.7405    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -2.0816   -1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -1.2282   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    0.1054   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -1.2280    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.1477    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    1.0995    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    1.8155    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629    0.0321    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    1.8419    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    0.3641   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493    2.0757   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    2.3418   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    1.4621   -2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    0.5391   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -1.2241   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198    0.7682    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    1.4951   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720   -0.1257    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9922   -2.3620    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929   -1.8702    1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8262   -3.5459   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1070    0.4876   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9162   -0.4708   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7851    1.3685   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Avocadyne 2-acetic acid	Generator
1,4-Dihydroxyheptadec-16-yn-2-yl acetic acid	HMDB

Chemical Formula

C₁₉H₃₄O₄

Average Molecular Weight

326.4709

Monoisotopic Molecular Weight

326.245709576

IUPAC Name

1,4-dihydroxyheptadec-16-yn-2-yl acetate

Traditional Name

1,4-dihydroxyheptadec-16-yn-2-yl acetate

CAS Registry Number

37139-04-1

SMILES

CC(=O)OC(CO)CC(O)CCCCCCCCCCCC#C

InChI Identifier

InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)15-19(16-20)23-17(2)21/h1,18-20,22H,4-16H2,2H3

InChI Key

LQFANUWEWSJRJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Fatty alcohol ester
Secondary alcohol
Carboxylic acid ester
Acetylide
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031047)
Cell membrane (HMDB: HMDB0031047)

Biofluid or Excreta

Urine (HMDB: HMDB0031047)

Cellular substructure

Extracellular (HMDB: HMDB0031047)
Membrane (HMDB: HMDB0031047)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031047)

Source

Endogenous

Endogenous (HMDB: HMDB0031047)

Plant

Plant (HMDB: HMDB0031047)

Animal

Animal (HMDB: HMDB0031047)

Exogenous

Food

Food (HMDB: HMDB0031047)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031047)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031047)

Cellular process

Cell signaling (HMDB: HMDB0031047)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031047)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031047)

Nutrient

Nutrient (HMDB: HMDB0031047)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031047)

Emulsifier (HMDB: HMDB0031047)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.7 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	4.47	ALOGPS
logP	3.68	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.53	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	92.55 m³·mol⁻¹	ChemAxon
Polarizability	40.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	184.108	31661259
DarkChem	[M-H]-	182.222	31661259
DeepCCS	[M+H]+	178.098	30932474
DeepCCS	[M-H]-	175.74	30932474
DeepCCS	[M-2H]-	209.59	30932474
DeepCCS	[M+Na]+	184.718	30932474
AllCCS	[M+H]+	190.6	32859911
AllCCS	[M+H-H2O]+	187.9	32859911
AllCCS	[M+NH4]+	193.2	32859911
AllCCS	[M+Na]+	193.9	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	186.8	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avocadyne 2-acetate	CC(=O)OC(CO)CC(O)CCCCCCCCCCCC#C	3495.7	Standard polar	33892256
Avocadyne 2-acetate	CC(=O)OC(CO)CC(O)CCCCCCCCCCCC#C	2268.2	Standard non polar	33892256
Avocadyne 2-acetate	CC(=O)OC(CO)CC(O)CCCCCCCCCCCC#C	2426.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Avocadyne 2-acetate,1TMS,isomer #1	C#CCCCCCCCCCCCC(O)CC(CO[Si](C)(C)C)OC(C)=O	2421.4	Semi standard non polar	33892256
Avocadyne 2-acetate,1TMS,isomer #2	C#CCCCCCCCCCCCC(CC(CO)OC(C)=O)O[Si](C)(C)C	2415.6	Semi standard non polar	33892256
Avocadyne 2-acetate,2TMS,isomer #1	C#CCCCCCCCCCCCC(CC(CO[Si](C)(C)C)OC(C)=O)O[Si](C)(C)C	2456.6	Semi standard non polar	33892256
Avocadyne 2-acetate,1TBDMS,isomer #1	C#CCCCCCCCCCCCC(O)CC(CO[Si](C)(C)C(C)(C)C)OC(C)=O	2657.0	Semi standard non polar	33892256
Avocadyne 2-acetate,1TBDMS,isomer #2	C#CCCCCCCCCCCCC(CC(CO)OC(C)=O)O[Si](C)(C)C(C)(C)C	2669.1	Semi standard non polar	33892256
Avocadyne 2-acetate,2TBDMS,isomer #1	C#CCCCCCCCCCCCC(CC(CO[Si](C)(C)C(C)(C)C)OC(C)=O)O[Si](C)(C)C(C)(C)C	2943.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Avocadyne 2-acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-8891000000-a49c864c03f5a5169857	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avocadyne 2-acetate GC-MS (2 TMS) - 70eV, Positive	splash10-0f7o-9340300000-887b187dbf75bf6cfdbd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avocadyne 2-acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avocadyne 2-acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 2-acetate 10V, Positive-QTOF	splash10-0ar1-1298000000-19c61b3b6addf255a20f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 2-acetate 20V, Positive-QTOF	splash10-066v-3491000000-3beb707c345d1c385897	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 2-acetate 40V, Positive-QTOF	splash10-03xu-9630000000-fa97668ecb1cde5959f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 2-acetate 10V, Negative-QTOF	splash10-0a6r-8269000000-ec64be95ffa944c48d1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 2-acetate 20V, Negative-QTOF	splash10-0a4i-9251000000-9321bc3bd0a478335ed9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 2-acetate 40V, Negative-QTOF	splash10-0a4i-9010000000-d158a8ab6a6f95db7be4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 2-acetate 10V, Negative-QTOF	splash10-014i-2090000000-d332b2b3a676c27652af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 2-acetate 20V, Negative-QTOF	splash10-014i-4090000000-70cafe4578f3d08c9071	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 2-acetate 40V, Negative-QTOF	splash10-0a4i-9010000000-ca4172c3c69207de99fd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 2-acetate 10V, Positive-QTOF	splash10-0ar0-4396000000-2871c560607d9850719f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 2-acetate 20V, Positive-QTOF	splash10-014i-4390000000-c42bbbea1d5a69633dc1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadyne 2-acetate 40V, Positive-QTOF	splash10-00kb-9210000000-c43ccbb99533b328d804	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003042

KNApSAcK ID

Not Available

Chemspider ID

29814665

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71694412

PDB ID

Not Available

ChEBI ID

171811

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824401

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Avocadyne 2-acetate (HMDB0031047)

MOL for HMDB0031047 (Avocadyne 2-acetate)

3D MOL for HMDB0031047 (Avocadyne 2-acetate)

3D SDF for HMDB0031047 (Avocadyne 2-acetate)

3D-SDF for HMDB0031047 (Avocadyne 2-acetate)

PDB for HMDB0031047 (Avocadyne 2-acetate)

3D PDB for HMDB0031047 (Avocadyne 2-acetate)

SMILES for HMDB0031047 (Avocadyne 2-acetate)

INCHI for HMDB0031047 (Avocadyne 2-acetate)

Structure for HMDB0031047 (Avocadyne 2-acetate)

3D Structure for HMDB0031047 (Avocadyne 2-acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra